heteroclitalignan D

Details

• Internal ID: 7884d477-4b28-4511-8443-016d860a6b46
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8S,9S,10S,11R)-8-acetyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
• SMILES (Canonical): CC1C(C2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C)OC)OC)OC)OC)OCO3)OC(=O)C5=CC=CC=C5
• SMILES (Isomeric): C[C@H]1[C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C)OC)OC)OC)OC)OCO3)OC(=O)C5=CC=CC=C5
• InChI: InChI=1S/C32H34O11/c1-16-25(43-31(34)18-11-9-8-10-12-18)19-13-22-27(41-15-40-22)29(39-7)23(19)24-20(30(32(16,3)35)42-17(2)33)14-21(36-4)26(37-5)28(24)38-6/h8-14,16,25,30,35H,15H2,1-7H3/t16-,25+,30-,32-/m0/s1
• InChI Key: UJJWRJWLPZAYGS-MLDYHGJLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₄O₁₁
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.21011190 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: 4.50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.59%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.51%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.93%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.81%	95.56%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	91.34%	89.44%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.25%	96.77%
CHEMBL2535	P11166	Glucose transporter	90.21%	98.75%
CHEMBL2581	P07339	Cathepsin D	90.01%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.92%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.97%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.07%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.06%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.70%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.00%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.96%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.73%	89.50%
CHEMBL4208	P20618	Proteasome component C5	83.65%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.68%	99.17%
CHEMBL5028	O14672	ADAM10	81.34%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.83%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.29%	83.00%

Plants that contains it

• Kadsura heteroclita

Cross-Links

• PubChem: 154723703
• LOTUS: LTS0083279
• wikiData: Q105273994